1'-[2-[4-(1-methylsulfonylcyclobutyl)phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile

C26H29N3O4S — CID 168998121

IUPAC1'-[2-[4-(1-methylsulfonylcyclobutyl)phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
SMILESCS(=O)(=O)C1(c2ccc(OCCN3CCC4(CC3)C(=O)Nc3ccc(C#N)cc34)cc2)CCC1
InChIInChI=1S/C26H29N3O4S/c1-34(31,32)26(9-2-10-26)20-4-6-21(7-5-20)33-16-15-29-13-11-25(12-14-29)22-17-19(18-27)3-8-23(22)28-24(25)30/h3-8,17H,2,9-16H2,1H3,(H,28,30)
InChIKeyYIQHKSQUSSXOCE-UHFFFAOYSA-N
MW479.60 g/mol
LogP3.35
Rot. Bonds6

About 1'-[2-[4-(1-methylsulfonylcyclobutyl)phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile

1'-[2-[4-(1-methylsulfonylcyclobutyl)phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile (PubChem CID 168998121) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 1'-[2-[4-(1-methylsulfonylcyclobutyl)phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile.

Molecular Properties

Compound Name1'-[2-[4-(1-methylsulfonylcyclobutyl)phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
PubChem CID168998121
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name1'-[2-[4-(1-methylsulfonylcyclobutyl)phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
SMILESCS(=O)(=O)C1(c2ccc(OCCN3CCC4(CC3)C(=O)Nc3ccc(C#N)cc34)cc2)CCC1
InChIInChI=1S/C26H29N3O4S/c1-34(31,32)26(9-2-10-26)20-4-6-21(7-5-20)33-16-15-29-13-11-25(12-14-29)22-17-19(18-27)3-8-23(22)28-24(25)30/h3-8,17H,2,9-16H2,1H3,(H,28,30)
InChIKeyYIQHKSQUSSXOCE-UHFFFAOYSA-N
XLogP3.35
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-[4-(1-methylsulfonylcyclobutyl)phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile?
The IUPAC name of 1'-[2-[4-(1-methylsulfonylcyclobutyl)phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile (CID 168998121) is 1'-[2-[4-(1-methylsulfonylcyclobutyl)phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile.
What is the SMILES notation for 1'-[2-[4-(1-methylsulfonylcyclobutyl)phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile?
The canonical SMILES for 1'-[2-[4-(1-methylsulfonylcyclobutyl)phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile is CS(=O)(=O)C1(c2ccc(OCCN3CCC4(CC3)C(=O)Nc3ccc(C#N)cc34)cc2)CCC1.
What is the InChIKey of 1'-[2-[4-(1-methylsulfonylcyclobutyl)phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile?
The InChIKey is YIQHKSQUSSXOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-34(31,32)26(9-2-10-26)20-4-6-21(7-5-20)33-16-15-29-13-11-25(12-14-29)22-17-19(18-27)3-8-23(22)28-24(25)30/h3-8,17H,2,9-16H2,1H3,(H,28,30).
What are the key properties of 1'-[2-[4-(1-methylsulfonylcyclobutyl)phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile?
1'-[2-[4-(1-methylsulfonylcyclobutyl)phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile has a molecular weight of 479.60 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-[4-(1-methylsulfonylcyclobutyl)phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile is sourced from PubChem (CID 168998121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).